CID 135407924

(2e)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-cyanoprop-2-enethioamide

Structural Information

Molecular Formula
C14H15BrN2OS
SMILES
CC(C)(C)C1=C(C(=CC(=C1)/C=C(\C#N)/C(=S)N)Br)O
InChI
InChI=1S/C14H15BrN2OS/c1-14(2,3)10-5-8(6-11(15)12(10)18)4-9(7-16)13(17)19/h4-6,18H,1-3H3,(H2,17,19)/b9-4+
InChIKey
AHTKIYYICYQPJW-RUDMXATFSA-N
Compound name
(E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-cyanoprop-2-enethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.00885 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.01613 155.6
[M+Na]+ 360.99807 156.8
[M+NH4]+ 356.04267 156.3
[M+K]+ 376.97201 154.2
[M-H]- 337.00157 149.0
[M+Na-2H]- 358.98352 154.9
[M]+ 338.00830 152.4
[M]- 338.00940 152.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.